USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 191 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 145:sc= 0.535 (180deg=0.0524) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 30:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.832 K(o=-0.83,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= 1.34 (180deg=1.18) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.104) USER MOD Single : A 21 MET CE :methyl 165:sc= -0.0641 (180deg=-0.331) USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= -0.0726 (180deg=-0.493) USER MOD Single : A 23 LYS NZ :NH3+ -147:sc= 0.596 (180deg=0.0656) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.077 -5.120 5.574 1.00 0.00 N ATOM 2 CA CYS A 1 -2.294 -4.222 4.738 1.00 0.00 C ATOM 3 C CYS A 1 -3.045 -2.929 4.420 1.00 0.00 C ATOM 4 O CYS A 1 -3.866 -2.874 3.491 1.00 0.00 O ATOM 5 CB CYS A 1 -1.872 -4.927 3.457 1.00 0.00 C ATOM 6 SG CYS A 1 -0.753 -6.343 3.727 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.879 -6.105 5.306 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.823 -4.975 6.572 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.090 -4.922 5.442 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.403 -3.944 5.301 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.763 -5.275 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.380 -4.207 2.803 1.00 0.00 H new ATOM 13 N SER A 2 -2.777 -1.904 5.198 1.00 0.00 N ATOM 14 CA SER A 2 -3.367 -0.611 5.012 1.00 0.00 C ATOM 15 C SER A 2 -2.246 0.397 4.806 1.00 0.00 C ATOM 16 O SER A 2 -1.080 0.122 5.132 1.00 0.00 O ATOM 17 CB SER A 2 -4.230 -0.241 6.235 1.00 0.00 C ATOM 18 OG SER A 2 -4.857 1.033 6.101 1.00 0.00 O ATOM 0 H SER A 2 -2.133 -1.953 5.987 1.00 0.00 H new ATOM 0 HA SER A 2 -4.020 -0.611 4.139 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.995 -1.004 6.379 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.606 -0.242 7.129 1.00 0.00 H new ATOM 0 HG SER A 2 -5.393 1.220 6.900 1.00 0.00 H new ATOM 24 N TYR A 3 -2.579 1.496 4.228 1.00 0.00 N ATOM 25 CA TYR A 3 -1.661 2.564 3.970 1.00 0.00 C ATOM 26 C TYR A 3 -2.443 3.869 4.021 1.00 0.00 C ATOM 27 O TYR A 3 -3.672 3.855 3.968 1.00 0.00 O ATOM 28 CB TYR A 3 -0.997 2.353 2.585 1.00 0.00 C ATOM 29 CG TYR A 3 -0.030 3.440 2.177 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.195 3.567 2.799 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.354 4.340 1.174 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.075 4.557 2.439 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.517 5.334 0.805 1.00 0.00 C ATOM 34 CZ TYR A 3 1.739 5.438 1.443 1.00 0.00 C ATOM 35 OH TYR A 3 2.624 6.427 1.093 1.00 0.00 O ATOM 0 H TYR A 3 -3.528 1.689 3.908 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.865 2.591 4.714 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.469 1.399 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.779 2.279 1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.466 2.875 3.583 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.308 4.258 0.675 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.029 4.642 2.938 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.250 6.029 0.023 1.00 0.00 H new ATOM 0 HH TYR A 3 3.540 6.116 1.249 1.00 0.00 H new ATOM 45 N THR A 4 -1.772 4.970 4.155 1.00 0.00 N ATOM 46 CA THR A 4 -2.433 6.232 4.191 1.00 0.00 C ATOM 47 C THR A 4 -1.782 7.170 3.185 1.00 0.00 C ATOM 48 O THR A 4 -0.593 7.471 3.286 1.00 0.00 O ATOM 49 CB THR A 4 -2.376 6.839 5.607 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.753 5.826 6.574 1.00 0.00 O ATOM 51 CG2 THR A 4 -3.330 8.021 5.724 1.00 0.00 C ATOM 0 H THR A 4 -0.757 5.017 4.242 1.00 0.00 H new ATOM 0 HA THR A 4 -3.482 6.091 3.929 1.00 0.00 H new ATOM 0 HB THR A 4 -1.361 7.187 5.799 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.717 6.206 7.477 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.275 8.435 6.731 1.00 0.00 H new ATOM 0 HG22 THR A 4 -3.051 8.787 5.001 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.348 7.688 5.524 1.00 0.00 H new ATOM 59 N CYS A 5 -2.537 7.577 2.210 1.00 0.00 N ATOM 60 CA CYS A 5 -2.073 8.485 1.203 1.00 0.00 C ATOM 61 C CYS A 5 -2.756 9.823 1.454 1.00 0.00 C ATOM 62 O CYS A 5 -3.923 10.012 1.087 1.00 0.00 O ATOM 63 CB CYS A 5 -2.396 7.925 -0.198 1.00 0.00 C ATOM 64 SG CYS A 5 -1.837 8.929 -1.627 1.00 0.00 S ATOM 0 H CYS A 5 -3.507 7.284 2.089 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.992 8.615 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.949 6.934 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.476 7.795 -0.273 1.00 0.00 H new ATOM 83 N PRO A 7 -5.027 12.364 3.040 1.00 0.00 N ATOM 84 CA PRO A 7 -6.279 12.197 3.785 1.00 0.00 C ATOM 85 C PRO A 7 -7.058 10.944 3.345 1.00 0.00 C ATOM 86 O PRO A 7 -8.214 10.745 3.734 1.00 0.00 O ATOM 87 CB PRO A 7 -7.058 13.450 3.392 1.00 0.00 C ATOM 88 CG PRO A 7 -6.621 13.751 1.995 1.00 0.00 C ATOM 89 CD PRO A 7 -5.204 13.239 1.860 1.00 0.00 C ATOM 0 HA PRO A 7 -6.114 12.074 4.855 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.133 13.279 3.441 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.836 14.280 4.063 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.277 13.267 1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.665 14.822 1.798 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.065 12.688 0.930 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.483 14.056 1.857 1.00 0.00 H new ATOM 97 N GLN A 8 -6.434 10.118 2.537 1.00 0.00 N ATOM 98 CA GLN A 8 -7.084 8.956 1.977 1.00 0.00 C ATOM 99 C GLN A 8 -6.447 7.669 2.483 1.00 0.00 C ATOM 100 O GLN A 8 -5.247 7.436 2.286 1.00 0.00 O ATOM 101 CB GLN A 8 -7.011 9.020 0.449 1.00 0.00 C ATOM 102 CG GLN A 8 -7.693 10.250 -0.144 1.00 0.00 C ATOM 103 CD GLN A 8 -7.577 10.347 -1.656 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.465 10.889 -2.323 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.485 9.870 -2.207 1.00 0.00 N ATOM 0 H GLN A 8 -5.462 10.233 2.250 1.00 0.00 H new ATOM 0 HA GLN A 8 -8.127 8.955 2.293 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.965 9.012 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.472 8.124 0.034 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.748 10.236 0.130 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.259 11.145 0.302 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.772 9.429 -1.627 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.350 9.941 -3.216 1.00 0.00 H new ATOM 114 N THR A 9 -7.226 6.861 3.157 1.00 0.00 N ATOM 115 CA THR A 9 -6.762 5.575 3.606 1.00 0.00 C ATOM 116 C THR A 9 -6.774 4.622 2.428 1.00 0.00 C ATOM 117 O THR A 9 -7.809 4.397 1.792 1.00 0.00 O ATOM 118 CB THR A 9 -7.617 5.016 4.773 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.671 5.985 5.843 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.007 3.730 5.312 1.00 0.00 C ATOM 0 H THR A 9 -8.191 7.074 3.408 1.00 0.00 H new ATOM 0 HA THR A 9 -5.749 5.685 3.993 1.00 0.00 H new ATOM 0 HB THR A 9 -8.620 4.812 4.398 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.213 5.630 6.578 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.620 3.352 6.130 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.965 2.986 4.516 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.999 3.930 5.676 1.00 0.00 H new ATOM 128 N TYR A 10 -5.638 4.092 2.146 1.00 0.00 N ATOM 129 CA TYR A 10 -5.436 3.287 1.009 1.00 0.00 C ATOM 130 C TYR A 10 -5.325 1.845 1.439 1.00 0.00 C ATOM 131 O TYR A 10 -4.365 1.455 2.104 1.00 0.00 O ATOM 132 CB TYR A 10 -4.152 3.749 0.318 1.00 0.00 C ATOM 133 CG TYR A 10 -3.918 3.154 -1.036 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.638 3.603 -2.115 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.959 2.174 -1.242 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.423 3.102 -3.376 1.00 0.00 C ATOM 137 CE2 TYR A 10 -2.736 1.657 -2.505 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.474 2.131 -3.569 1.00 0.00 C ATOM 139 OH TYR A 10 -3.255 1.642 -4.833 1.00 0.00 O ATOM 0 H TYR A 10 -4.804 4.214 2.720 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.271 3.376 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.178 4.835 0.223 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.304 3.505 0.958 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.389 4.366 -1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.379 1.810 -0.406 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.999 3.471 -4.212 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.991 0.890 -2.657 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.551 0.961 -4.803 1.00 0.00 H new ATOM 149 N THR A 11 -6.306 1.080 1.118 1.00 0.00 N ATOM 150 CA THR A 11 -6.277 -0.309 1.423 1.00 0.00 C ATOM 151 C THR A 11 -5.824 -1.057 0.177 1.00 0.00 C ATOM 152 O THR A 11 -6.353 -0.841 -0.922 1.00 0.00 O ATOM 153 CB THR A 11 -7.655 -0.796 1.919 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.039 -0.022 3.079 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.612 -2.275 2.295 1.00 0.00 C ATOM 0 H THR A 11 -7.149 1.395 0.638 1.00 0.00 H new ATOM 0 HA THR A 11 -5.575 -0.502 2.234 1.00 0.00 H new ATOM 0 HB THR A 11 -8.380 -0.665 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.915 -0.325 3.399 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.596 -2.591 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.327 -2.864 1.423 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.882 -2.427 3.090 1.00 0.00 H new ATOM 163 N PHE A 12 -4.824 -1.882 0.331 1.00 0.00 N ATOM 164 CA PHE A 12 -4.243 -2.571 -0.789 1.00 0.00 C ATOM 165 C PHE A 12 -4.983 -3.906 -0.971 1.00 0.00 C ATOM 166 O PHE A 12 -5.257 -4.595 0.015 1.00 0.00 O ATOM 167 CB PHE A 12 -2.755 -2.800 -0.499 1.00 0.00 C ATOM 168 CG PHE A 12 -1.855 -2.872 -1.712 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.762 -4.018 -2.476 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.074 -1.782 -2.063 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.912 -4.079 -3.562 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.227 -1.838 -3.151 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.145 -2.989 -3.901 1.00 0.00 C ATOM 0 H PHE A 12 -4.391 -2.095 1.230 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.335 -1.990 -1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.401 -1.996 0.146 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.652 -3.728 0.063 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.362 -4.879 -2.221 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.129 -0.876 -1.477 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.849 -4.985 -4.147 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.372 -0.978 -3.414 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.519 -3.036 -4.752 1.00 0.00 H new ATOM 183 N PRO A 13 -5.377 -4.252 -2.211 1.00 0.00 N ATOM 184 CA PRO A 13 -6.095 -5.505 -2.506 1.00 0.00 C ATOM 185 C PRO A 13 -5.273 -6.755 -2.165 1.00 0.00 C ATOM 186 O PRO A 13 -5.742 -7.641 -1.451 1.00 0.00 O ATOM 187 CB PRO A 13 -6.370 -5.429 -4.014 1.00 0.00 C ATOM 188 CG PRO A 13 -5.439 -4.388 -4.535 1.00 0.00 C ATOM 189 CD PRO A 13 -5.196 -3.432 -3.412 1.00 0.00 C ATOM 0 HA PRO A 13 -7.000 -5.596 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.192 -6.391 -4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.408 -5.161 -4.211 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.504 -4.837 -4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.873 -3.875 -5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.194 -3.006 -3.459 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.898 -2.598 -3.437 1.00 0.00 H new ATOM 197 N THR A 14 -4.071 -6.816 -2.663 1.00 0.00 N ATOM 198 CA THR A 14 -3.187 -7.906 -2.406 1.00 0.00 C ATOM 199 C THR A 14 -2.290 -7.587 -1.216 1.00 0.00 C ATOM 200 O THR A 14 -1.341 -6.823 -1.332 1.00 0.00 O ATOM 201 CB THR A 14 -2.352 -8.154 -3.654 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.147 -6.891 -4.323 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.035 -9.114 -4.593 1.00 0.00 C ATOM 0 H THR A 14 -3.676 -6.096 -3.268 1.00 0.00 H new ATOM 0 HA THR A 14 -3.759 -8.802 -2.164 1.00 0.00 H new ATOM 0 HB THR A 14 -1.401 -8.597 -3.359 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.609 -7.032 -5.130 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.411 -9.268 -5.473 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.192 -10.067 -4.088 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.997 -8.702 -4.898 1.00 0.00 H new ATOM 211 N CYS A 15 -2.597 -8.154 -0.084 1.00 0.00 N ATOM 212 CA CYS A 15 -1.858 -7.871 1.132 1.00 0.00 C ATOM 213 C CYS A 15 -0.430 -8.419 1.028 1.00 0.00 C ATOM 214 O CYS A 15 0.526 -7.762 1.423 1.00 0.00 O ATOM 215 CB CYS A 15 -2.601 -8.443 2.349 1.00 0.00 C ATOM 216 SG CYS A 15 -1.967 -7.956 4.006 1.00 0.00 S ATOM 0 H CYS A 15 -3.359 -8.822 0.031 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.786 -6.792 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.646 -8.142 2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.578 -9.531 2.282 1.00 0.00 H new ATOM 221 N GLU A 16 -0.274 -9.579 0.409 1.00 0.00 N ATOM 222 CA GLU A 16 1.052 -10.158 0.275 1.00 0.00 C ATOM 223 C GLU A 16 1.904 -9.356 -0.700 1.00 0.00 C ATOM 224 O GLU A 16 3.124 -9.281 -0.559 1.00 0.00 O ATOM 225 CB GLU A 16 0.990 -11.629 -0.114 1.00 0.00 C ATOM 226 CG GLU A 16 0.356 -12.511 0.948 1.00 0.00 C ATOM 227 CD GLU A 16 1.092 -12.437 2.265 1.00 0.00 C ATOM 228 OE1 GLU A 16 0.551 -11.874 3.245 1.00 0.00 O ATOM 229 OE2 GLU A 16 2.226 -12.932 2.355 1.00 0.00 O ATOM 0 H GLU A 16 -1.031 -10.127 0.000 1.00 0.00 H new ATOM 0 HA GLU A 16 1.531 -10.108 1.253 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.426 -11.728 -1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.000 -11.986 -0.316 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.681 -12.210 1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.342 -13.544 0.599 1.00 0.00 H new ATOM 236 N GLU A 17 1.261 -8.722 -1.666 1.00 0.00 N ATOM 237 CA GLU A 17 1.975 -7.878 -2.600 1.00 0.00 C ATOM 238 C GLU A 17 2.285 -6.543 -1.981 1.00 0.00 C ATOM 239 O GLU A 17 3.338 -5.994 -2.215 1.00 0.00 O ATOM 240 CB GLU A 17 1.225 -7.698 -3.909 1.00 0.00 C ATOM 241 CG GLU A 17 1.121 -8.965 -4.724 1.00 0.00 C ATOM 242 CD GLU A 17 2.478 -9.539 -5.036 1.00 0.00 C ATOM 243 OE1 GLU A 17 2.889 -10.516 -4.381 1.00 0.00 O ATOM 244 OE2 GLU A 17 3.174 -9.005 -5.926 1.00 0.00 O ATOM 0 H GLU A 17 0.254 -8.777 -1.821 1.00 0.00 H new ATOM 0 HA GLU A 17 2.911 -8.385 -2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.222 -7.329 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.726 -6.934 -4.503 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.531 -9.701 -4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.591 -8.757 -5.654 1.00 0.00 H new ATOM 251 N ALA A 18 1.378 -6.057 -1.139 1.00 0.00 N ATOM 252 CA ALA A 18 1.531 -4.770 -0.448 1.00 0.00 C ATOM 253 C ALA A 18 2.790 -4.742 0.390 1.00 0.00 C ATOM 254 O ALA A 18 3.382 -3.693 0.602 1.00 0.00 O ATOM 255 CB ALA A 18 0.338 -4.511 0.447 1.00 0.00 C ATOM 0 H ALA A 18 0.510 -6.543 -0.912 1.00 0.00 H new ATOM 0 HA ALA A 18 1.599 -3.994 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.464 -3.554 0.953 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.570 -4.486 -0.155 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.260 -5.306 1.188 1.00 0.00 H new ATOM 261 N LYS A 19 3.172 -5.899 0.869 1.00 0.00 N ATOM 262 CA LYS A 19 4.355 -6.069 1.683 1.00 0.00 C ATOM 263 C LYS A 19 5.626 -5.956 0.839 1.00 0.00 C ATOM 264 O LYS A 19 6.663 -5.497 1.318 1.00 0.00 O ATOM 265 CB LYS A 19 4.292 -7.424 2.391 1.00 0.00 C ATOM 266 CG LYS A 19 3.099 -7.553 3.323 1.00 0.00 C ATOM 267 CD LYS A 19 2.951 -8.959 3.872 1.00 0.00 C ATOM 268 CE LYS A 19 1.757 -9.049 4.813 1.00 0.00 C ATOM 269 NZ LYS A 19 1.540 -10.422 5.305 1.00 0.00 N ATOM 0 H LYS A 19 2.662 -6.767 0.703 1.00 0.00 H new ATOM 0 HA LYS A 19 4.388 -5.275 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.249 -8.216 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.209 -7.573 2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.209 -6.851 4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.191 -7.276 2.788 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.826 -9.664 3.050 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.860 -9.245 4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.913 -8.381 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.862 -8.704 4.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.923 -10.397 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.090 -10.991 4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.454 -10.848 5.560 1.00 0.00 H new ATOM 283 N LYS A 20 5.520 -6.324 -0.418 1.00 0.00 N ATOM 284 CA LYS A 20 6.654 -6.319 -1.335 1.00 0.00 C ATOM 285 C LYS A 20 6.711 -4.998 -2.094 1.00 0.00 C ATOM 286 O LYS A 20 7.782 -4.428 -2.305 1.00 0.00 O ATOM 287 CB LYS A 20 6.528 -7.510 -2.299 1.00 0.00 C ATOM 288 CG LYS A 20 7.580 -7.591 -3.399 1.00 0.00 C ATOM 289 CD LYS A 20 7.403 -8.871 -4.205 1.00 0.00 C ATOM 290 CE LYS A 20 8.363 -8.954 -5.383 1.00 0.00 C ATOM 291 NZ LYS A 20 8.090 -7.923 -6.404 1.00 0.00 N ATOM 0 H LYS A 20 4.646 -6.637 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 20 7.583 -6.419 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.568 -8.430 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.544 -7.472 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.497 -6.725 -4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.578 -7.564 -2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.557 -9.731 -3.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.378 -8.928 -4.571 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.386 -8.844 -5.023 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.290 -9.941 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.651 -8.122 -7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.078 -7.933 -6.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.348 -6.987 -6.030 1.00 0.00 H new ATOM 305 N MET A 21 5.558 -4.524 -2.476 1.00 0.00 N ATOM 306 CA MET A 21 5.405 -3.292 -3.188 1.00 0.00 C ATOM 307 C MET A 21 5.658 -2.131 -2.261 1.00 0.00 C ATOM 308 O MET A 21 4.971 -1.972 -1.237 1.00 0.00 O ATOM 309 CB MET A 21 3.994 -3.198 -3.794 1.00 0.00 C ATOM 310 CG MET A 21 3.699 -1.890 -4.525 1.00 0.00 C ATOM 311 SD MET A 21 4.812 -1.572 -5.915 1.00 0.00 S ATOM 312 CE MET A 21 4.455 -2.968 -6.985 1.00 0.00 C ATOM 0 H MET A 21 4.675 -5.000 -2.294 1.00 0.00 H new ATOM 0 HA MET A 21 6.131 -3.259 -4.000 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.856 -4.026 -4.489 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.262 -3.326 -2.997 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.672 -1.911 -4.890 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.769 -1.064 -3.817 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.855 -2.775 -7.980 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.916 -3.867 -6.576 1.00 0.00 H new ATOM 0 HE3 MET A 21 3.376 -3.111 -7.049 1.00 0.00 H new ATOM 322 N LYS A 22 6.660 -1.369 -2.578 1.00 0.00 N ATOM 323 CA LYS A 22 6.984 -0.181 -1.821 1.00 0.00 C ATOM 324 C LYS A 22 5.853 0.842 -1.969 1.00 0.00 C ATOM 325 O LYS A 22 5.308 1.054 -3.071 1.00 0.00 O ATOM 326 CB LYS A 22 8.355 0.389 -2.230 1.00 0.00 C ATOM 327 CG LYS A 22 8.484 0.702 -3.702 1.00 0.00 C ATOM 328 CD LYS A 22 9.851 1.243 -4.059 1.00 0.00 C ATOM 329 CE LYS A 22 9.918 1.609 -5.531 1.00 0.00 C ATOM 330 NZ LYS A 22 8.902 2.619 -5.900 1.00 0.00 N ATOM 0 H LYS A 22 7.281 -1.546 -3.367 1.00 0.00 H new ATOM 0 HA LYS A 22 7.070 -0.438 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.542 1.299 -1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.130 -0.326 -1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.291 -0.201 -4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.723 1.430 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.070 2.121 -3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.613 0.498 -3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.911 1.993 -5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.773 0.713 -6.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.165 3.061 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.974 2.159 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.852 3.348 -5.160 1.00 0.00 H new ATOM 344 N LYS A 23 5.497 1.446 -0.882 1.00 0.00 N ATOM 345 CA LYS A 23 4.334 2.307 -0.808 1.00 0.00 C ATOM 346 C LYS A 23 4.766 3.762 -1.004 1.00 0.00 C ATOM 347 O LYS A 23 5.765 4.185 -0.425 1.00 0.00 O ATOM 348 CB LYS A 23 3.722 2.148 0.586 1.00 0.00 C ATOM 349 CG LYS A 23 3.692 0.703 1.102 1.00 0.00 C ATOM 350 CD LYS A 23 3.218 0.643 2.545 1.00 0.00 C ATOM 351 CE LYS A 23 3.550 -0.692 3.211 1.00 0.00 C ATOM 352 NZ LYS A 23 2.935 -1.853 2.535 1.00 0.00 N ATOM 0 H LYS A 23 6.005 1.362 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 23 3.612 2.041 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.286 2.761 1.289 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.704 2.537 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.032 0.104 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.688 0.266 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.679 1.453 3.110 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.141 0.805 2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.632 -0.822 3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.216 -0.665 4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.701 -2.581 3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.067 -1.551 2.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.603 -2.245 1.841 1.00 0.00 H new ATOM 366 N ARG A 24 4.026 4.528 -1.791 1.00 0.00 N ATOM 367 CA ARG A 24 4.379 5.930 -2.026 1.00 0.00 C ATOM 368 C ARG A 24 3.129 6.766 -2.302 1.00 0.00 C ATOM 369 O ARG A 24 2.165 6.281 -2.897 1.00 0.00 O ATOM 370 CB ARG A 24 5.370 6.054 -3.195 1.00 0.00 C ATOM 371 CG ARG A 24 5.897 7.462 -3.421 1.00 0.00 C ATOM 372 CD ARG A 24 6.906 7.511 -4.549 1.00 0.00 C ATOM 373 NE ARG A 24 7.473 8.854 -4.705 1.00 0.00 N ATOM 374 CZ ARG A 24 8.365 9.225 -5.639 1.00 0.00 C ATOM 375 NH1 ARG A 24 8.805 8.346 -6.539 1.00 0.00 N ATOM 376 NH2 ARG A 24 8.811 10.475 -5.666 1.00 0.00 N ATOM 0 H ARG A 24 3.186 4.212 -2.275 1.00 0.00 H new ATOM 0 HA ARG A 24 4.858 6.311 -1.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.213 5.388 -3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.883 5.710 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.065 8.129 -3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.359 7.829 -2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.706 6.797 -4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.428 7.207 -5.480 1.00 0.00 H new ATOM 0 HE ARG A 24 7.163 9.569 -4.047 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.465 7.385 -6.522 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.482 8.635 -7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.477 11.151 -4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.488 10.760 -6.374 1.00 0.00 H new ATOM 390 N CYS A 25 3.152 7.998 -1.869 1.00 0.00 N ATOM 391 CA CYS A 25 2.064 8.924 -2.050 1.00 0.00 C ATOM 392 C CYS A 25 2.655 10.307 -2.237 1.00 0.00 C ATOM 393 O CYS A 25 2.343 10.983 -3.230 1.00 0.00 O ATOM 394 CB CYS A 25 1.115 8.888 -0.843 1.00 0.00 C ATOM 395 SG CYS A 25 -0.291 10.047 -0.934 1.00 0.00 S ATOM 396 OXT CYS A 25 3.548 10.684 -1.432 1.00 0.00 O ATOM 0 H CYS A 25 3.947 8.396 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 25 1.477 8.650 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.726 7.876 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.689 9.106 0.058 1.00 0.00 H new